Abstract
Electronics band structures, the total density of state, the partial density of state and optical properties were investigated by DFT method for A2InAgCl6 (A= Cs, Na, K, and Rb). Moreover, the band gap of Na2InAgCl6, K2InAgCl6, Rb2InAgCl6 and Cs2InAgCl6 were calculated at 1.039 eV, 1.041 eV, 1.039 eV and 1.089 eV by GGA with PBE, 0.784 eV, 0.769 eV, 0.775 eV and 0.770 eV by LDA with CA-PZ and 1.310 eV, 1.152 eV, 1.180 eV and 1.169 eV by GGA with RPBE functionals. The density of states (DOS) and partial density of states (PDOS) were evaluated. Among of used functionals, GGA with RPBE functional has considered the appropriate and acceptable method for calculation of band gap where the 1.310 eV of band gap was reported for Cs2InAgCl6, which is close to experimental value at 1.370 eV. The crystal, Na2InAgCl6, has considered as the best perovskites cell among other four due to low band gap, and the main cause is revealed that it has attached the lightest Na atom to convey the low band gap as lower surface or atomic size atom.
Highlights
Photovoltaic application owing to their excellent structural stability and tunable band gap in the visible range for leadfree halides has a great potential value to researcher as well as industries
The method of Generalized Gradient Approximation (GGA) with PBE was optimized from CASTEP code of the material studio version 8.029, and it was used to compute the band structure, total density of state (TDOS) and partial density of state (PDOS), because it has been considered the most feasible method for calculating the electronic and structural properties[27]
It was observed the direct band gap as the both of minimum conduction band (MCB) and maximum valance band (MVB) are at point G symmetry and evaluated by 1.089 eV, 1.038 eV, 1.041 eV and 1.039 eV respectively using GGA with PBE for Cs2InAgCl6, Na2InAgCl6, K2InAgCl6, and Rb2InAgCl6 shown in Figures 2a to 2d
Summary
Photovoltaic application owing to their excellent structural stability and tunable band gap in the visible range for leadfree halides has a great potential value to researcher as well as industries. Due to indirect band gap, the transferring the energy from valance band to conduction band is not so easy, and there is created a barrier force which leads the own electric conductivity, resistance and magnetic field, as a result it loses it’s excellency in the uses of lasers, optoelectronics, perovskites solar cells[20]. Solving these problems by a band structure engineering concept, this brings indirect band gap to the transition of the direct band gap. The synthesized powders of Cs2InAgCl6 were pointed out white coloration, and its optical band gap was
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